1-ethyl-1-isothiocyanatocyclopropane

C6H9NS — CID 130782489

IUPAC1-ethyl-1-isothiocyanatocyclopropane
SMILESCCC1(N=C=S)CC1
InChIInChI=1S/C6H9NS/c1-2-6(3-4-6)7-5-8/h2-4H2,1H3
InChIKeyBULSLFVKNDHRBZ-UHFFFAOYSA-N
MW127.21 g/mol
LogP2.03
Rot. Bonds2

About 1-ethyl-1-isothiocyanatocyclopropane

1-ethyl-1-isothiocyanatocyclopropane (PubChem CID 130782489) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is 1-ethyl-1-isothiocyanatocyclopropane.

Molecular Properties

Compound Name1-ethyl-1-isothiocyanatocyclopropane
PubChem CID130782489
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name1-ethyl-1-isothiocyanatocyclopropane
SMILESCCC1(N=C=S)CC1
InChIInChI=1S/C6H9NS/c1-2-6(3-4-6)7-5-8/h2-4H2,1H3
InChIKeyBULSLFVKNDHRBZ-UHFFFAOYSA-N
XLogP2.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-isothiocyanatocyclopropane?
The IUPAC name of 1-ethyl-1-isothiocyanatocyclopropane (CID 130782489) is 1-ethyl-1-isothiocyanatocyclopropane.
What is the SMILES notation for 1-ethyl-1-isothiocyanatocyclopropane?
The canonical SMILES for 1-ethyl-1-isothiocyanatocyclopropane is CCC1(N=C=S)CC1.
What is the InChIKey of 1-ethyl-1-isothiocyanatocyclopropane?
The InChIKey is BULSLFVKNDHRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS/c1-2-6(3-4-6)7-5-8/h2-4H2,1H3.
What are the key properties of 1-ethyl-1-isothiocyanatocyclopropane?
1-ethyl-1-isothiocyanatocyclopropane has a molecular weight of 127.21 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-isothiocyanatocyclopropane is sourced from PubChem (CID 130782489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).